4-(1-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}piperidin-4-yl)pyrimidin-2-amine

• ChemBase编号: 826044
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCC(c3nc(ncc3)N)CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCC(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C18H22N8O/c1-2-26-15-14(24-18(26)20)9-12(10-22-15)16(27)25-7-4-11(5-8-25)13-3-6-21-17(19)23-13/h3,6,9-11H,2,4-5,7-8H2,1H3,(H2,20,24)(H2,19,21,23)
• InChIKey: QTROMOQJEHCXPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}piperidin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(1-{2-amino-3-ethylimidazo[4,5-b]pyridine-6-carbonyl}piperidin-4-yl)pyrimidin-2-amine
• 别名: 6-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]carbonyl}-3-ethyl-3H-imidazo[4,5-b]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.530277
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.4319794
• LogD (pH = 7.4): 0.47001073
• Log P: 0.47051618
• 摩尔折射率: 103.1534 cm^3
• 极化性: 38.108467 Å^3
• 极化表面积: 128.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.84
• LOG S: -2.3
• 极化表面积: 128.84 Å^2
• 可自由旋转的化学键: 3